MMsINC Database Search


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MMsINC code: MMs02154830

Type: Neutral
Formula: C₁₅H₁₅Cl₂N₃O

SMILES:

Clc1c(cccc1Cl)CN(Cc1cccnc1)C(=O)NC

InChI:

InChI=1/C15H15Cl2N3O/c1-18-15(21)20(9-11-4-3-7-19-8-11)10-12-5-2-6-13(16)14(12)17/h2-8H,9-10H2,1H3,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.4575 kcal/mol

Physical Properties
Molecular Weight: 324.211 g/mol	logS: -3.24458	SlogP: 4.2628	Reactive groups: 0

Topological Properties
Globularity: 0.0955909	Sterimol/B1: 1.98241	Sterimol/B2: 2.90171	Sterimol/B3: 3.85709
Sterimol/B4: 9.13945	Sterimol/L: 15.0076

Surface and Volume Properties
Accessible surface: 517.264	Positive charged surface: 310.266	Negative charged surface: 206.998	Volume: 289.125
Hydrophobic surface: 457.168	Hydrophilic surface: 60.096

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.